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3JX3

Structure of rat neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRL BEAMLINE BL9-1
Synchrotron siteSSRL
BeamlineBL9-1
Temperature [K]100
Detector technologyCCD
Collection date2008-04-06
DetectorADSC QUANTUM 315
Wavelength(s)0.979
Spacegroup nameP 21 21 21
Unit cell lengths51.840, 110.900, 164.130
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution38.950 - 1.950
R-factor0.18408
Rwork0.182
R-free0.22296
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)1om4
RMSD bond length0.016
RMSD bond angle1.582
Data reduction softwareHKL-2000
Data scaling softwareSCALEPACK
Phasing softwareCNS
Refinement softwareREFMAC (5.5.0089)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0001.980
High resolution limit [Å]1.9501.950
Rmerge0.0550.400
Number of reflections62951
<I/σ(I)>10.21.9
Completeness [%]89.252.8
Redundancy3.82.9
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP5.8278PEG3350, MES, ammonium acetate, SDS, GSH, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 278K

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